AMBER Archive (2006)

Subject: Re: AMBER: saveamberparams error in Amber9

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Wed Jun 14 2006 - 10:07:28 CDT

Hello Weihua,

although you added them to your frcmod file, leap still doesn't find the
types you added for the heme residue.

are you sure that NP,NO,CX are included via addatomtypes{} in your
leaprc.ff03? Maybe somebody added them to amber8 but then installed the
new version and didn't include the additional types there.

Do diff amber9/dat/leap/cmd/leaprc.ff03 amber8/dat/leap/cmd/leaprc.ff03

and see if there is a difference.

Also check if you also added van der waals parameters for the new types.

Regards,

Thomas
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